Hi,
I am trying to run MM-PBSA calculations using mmpbsa.py script but I am
getting the following errors.
Warning: igb=2 should be used with mbondi2 pbradii set. Yours are modified
Bondi radii (mbondi)
forrtl: Input/output error
forrtl: severe (38): error during write, unit 16, file
/cfs/scratch/users/amitta2/fabh/lig6/restrt
Traceback (most recent call last):
File "/u/ac/amitta2/amber11/bin/MMPBSA.py.MPI", line 1571, in <module>
decompout, idecomp, dec_verbose, ligstart, decomprun, surften,
cavity_surften, temp)
File "/u/ac/amitta2/amber11/src/mmpbsa_py/utils.py", line 4595, in
PrintFinalResults
'',finaloutput, debug, numframes, one_trajectory,verbose) # noalascan is
[avg,stdev]
for total DELTA G
File "/u/ac/amitta2/amber11/src/mmpbsa_py/utils.py", line 1694, in
gboutput
bonddif[x] = bonddif[x] - bond[x]
IndexError: list index out of range
Looking forward for some suggestions to fix the problem
Thanks
Anu
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Received on Sat Oct 02 2010 - 23:30:03 PDT
